CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28671 (8338)

Formula C₁₀H₁₂O

MW 148.2

InChIKey WTWBUQJHJGUZCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.6225

PSA 17.07

MR 46.4095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.2924

PM7_Total_Energy_ev -1685.44338

PM7_Electronic_Energy_ev -8896.55575

PM7_Dipole_Debye 3.77646

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 196.26

PM7_COSMO_Volue_cubic_ang 200.98

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 9.223

PM7_Global_Hardness_ev 4.6115

PM7_Global_Softness_ev 0.21684918139434023

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -1.152875

PM7_Electrophilicity_ev 2.949305025479779

OPENEYE_Name 4-isopropylbenzaldehyde

SMILES c1cc(ccc1C=O)C(C)C

Canonical_SMILES O=Cc1ccc(cc1)C(C)C

InChI 1/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

InChI_3D 1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,7,10,5,6,11/E:(1,2)(3,4)(5,6)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;d7;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,3.5104,0;

Duplicates ChEBI28671

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28671.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28671.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28671.sdf

Formula	C₁₀H₁₂O
MW	148.2
InChIKey	WTWBUQJHJGUZCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.6225
PSA	17.07
MR	46.4095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.2924
PM7_Total_Energy_ev	-1685.44338
PM7_Electronic_Energy_ev	-8896.55575
PM7_Dipole_Debye	3.77646
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	196.26
PM7_COSMO_Volue_cubic_ang	200.98
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	9.223
PM7_Global_Hardness_ev	4.6115
PM7_Global_Softness_ev	0.21684918139434023
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-1.152875
PM7_Electrophilicity_ev	2.949305025479779
OPENEYE_Name	4-isopropylbenzaldehyde
SMILES	c1cc(ccc1C=O)C(C)C
Canonical_SMILES	O=Cc1ccc(cc1)C(C)C
InChI	1/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
InChI_3D	1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,7,10,5,6,11/E:(1,2)(3,4)(5,6)/rA:23nCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;d7;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,3.5104,0;
Duplicates	ChEBI28671
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28671.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28671.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28671.sdf